Materials id 29437 / Zn4As2O9 / P2_1/c (14)

Phonon band structure

../../_images/mp-29437-band.png

Phonon DOS

../../_images/mp-29437-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-29437-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     9.7626819699999992,     0.0000000000000000,    -0.0203664700000000 ] # a
- [     0.0000000000000000,     8.2148120900000006,     0.0000000000000000 ] # b
- [    -5.3733251199999996,     0.0000000000000000,     8.9698481500000007 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7435542300000000,  0.6661321500000000,  0.3853106200000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2564457700000000,  0.1661321500000000,  0.1146893800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2564457700000000,  0.3338678500000000,  0.6146893800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.7435542300000000,  0.8338678500000000,  0.8853106200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.4560133600000000,  0.5170524399999999,  0.1935306000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5439866400000000,  0.0170524400000000,  0.3064694000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5439866400000000,  0.4829475600000000,  0.8064694000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4560133600000000,  0.9829475600000001,  0.6935306000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5044847600000000,  0.3260821000000000,  0.4913044600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4955152400000000,  0.8260821000000000,  0.0086955400000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4955152400000000,  0.6739179000000000,  0.5086955399999999 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5044847600000000,  0.1739179000000000,  0.9913044600000001 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.0242929100000000,  0.5006964500000000,  0.6364188600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.9757070900000000,  0.0006964500000000,  0.8635811400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6763977300000000,  0.5244959400000000,  0.1125397200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9757070900000000,  0.4993035500000000,  0.3635811400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.0549079900000000,  0.3410998800000000,  0.8848584800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9450920100000000,  0.8410998800000000,  0.6151415200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9450920100000000,  0.6589001200000000,  0.1151415200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0549079900000000,  0.1589001200000000,  0.3848584800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8066574800000000,  0.5726911099999999,  0.7153499300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1933425200000000,  0.0726911100000000,  0.7846500700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1933425200000000,  0.4273088900000000,  0.2846500700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8066574800000000,  0.9273088900000001,  0.2153499300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7235249200000000,  0.1792962100000000,  0.8469978100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2764750800000000,  0.6792962100000000,  0.6530021900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2764750800000000,  0.8207037900000000,  0.1530021900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7235249200000000,  0.3207037900000000,  0.3469978100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1061757800000000,  0.8289938000000000,  0.4054986200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8938242199999999,  0.3289938000000000,  0.0945013800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8938242199999999,  0.1710062000000000,  0.5945013800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1061757800000000,  0.6710062000000000,  0.9054986200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6763977300000000,  0.9755040600000000,  0.6125397200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3236022700000000,  0.4755040600000000,  0.8874602800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3236022700000000,  0.0244959400000000,  0.3874602800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0242929100000000,  0.9993035500000000,  0.1364188600000000 ]
  mass: 15.999400
- symbol: Zn # 37
  coordinates: [  0.6526136299999999,  0.3183135000000000,  0.9761328700000000 ]
  mass: 65.409000
- symbol: Zn # 38
  coordinates: [  0.3473863700000000,  0.8183135000000000,  0.5238671300000000 ]
  mass: 65.409000
- symbol: Zn # 39
  coordinates: [  0.3473863700000000,  0.6816865000000000,  0.0238671300000000 ]
  mass: 65.409000
- symbol: Zn # 40
  coordinates: [  0.6526136299999999,  0.1816865000000000,  0.4761328700000000 ]
  mass: 65.409000
- symbol: Zn # 41
  coordinates: [  0.6000614600000000,  0.0204393600000000,  0.1546699100000000 ]
  mass: 65.409000
- symbol: Zn # 42
  coordinates: [  0.3999385400000000,  0.5204393600000000,  0.3453300900000000 ]
  mass: 65.409000
- symbol: Zn # 43
  coordinates: [  0.3999385400000000,  0.9795606400000000,  0.8453300900000000 ]
  mass: 65.409000
- symbol: Zn # 44
  coordinates: [  0.6000614600000000,  0.4795606400000000,  0.6546699100000000 ]
  mass: 65.409000
- symbol: Zn # 45
  coordinates: [  0.0141650700000000,  0.6936265600000000,  0.5043944700000000 ]
  mass: 65.409000
- symbol: Zn # 46
  coordinates: [  0.9858349300000000,  0.1936265600000000,  0.9956055300000000 ]
  mass: 65.409000
- symbol: Zn # 47
  coordinates: [  0.9858349300000000,  0.3063734400000000,  0.4956055300000000 ]
  mass: 65.409000
- symbol: Zn # 48
  coordinates: [  0.0141650700000000,  0.8063734400000000,  0.0043944700000000 ]
  mass: 65.409000
- symbol: Zn # 49
  coordinates: [  0.7071758900000000,  0.7556755700000000,  0.5437029799999999 ]
  mass: 65.409000
- symbol: Zn # 50
  coordinates: [  0.2928241100000000,  0.2556755700000000,  0.9562970200000001 ]
  mass: 65.409000
- symbol: Zn # 51
  coordinates: [  0.2928241100000000,  0.2443244300000000,  0.4562970200000000 ]
  mass: 65.409000
- symbol: Zn # 52
  coordinates: [  0.7071758900000000,  0.7443244300000000,  0.0437029800000000 ]
  mass: 65.409000
- symbol: As # 53
  coordinates: [  0.0003247800000000,  0.9835281900000000,  0.2853574200000000 ]
  mass: 74.921600
- symbol: As # 54
  coordinates: [  0.9996752200000000,  0.4835281900000000,  0.2146425800000000 ]
  mass: 74.921600
- symbol: As # 55
  coordinates: [  0.9996752200000000,  0.0164718100000000,  0.7146425800000000 ]
  mass: 74.921600
- symbol: As # 56
  coordinates: [  0.0003247800000000,  0.5164718100000000,  0.7853574200000000 ]
  mass: 74.921600
- symbol: As # 57
  coordinates: [  0.6610389500000000,  0.9940924700000000,  0.7666767500000000 ]
  mass: 74.921600
- symbol: As # 58
  coordinates: [  0.3389610500000000,  0.4940924700000000,  0.7333232500000000 ]
  mass: 74.921600
- symbol: As # 59
  coordinates: [  0.3389610500000000,  0.0059075300000000,  0.2333232500000000 ]
  mass: 74.921600
- symbol: As # 60
  coordinates: [  0.6610389500000000,  0.5059075300000000,  0.2666767500000000 ]
  mass: 74.921600
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

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